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Molecule
Dimethyl Sulfate
CAS: 77-78-1 · C2H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-78-1
- Molecular Formula
- C2H6O4S
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
77-78-1
SMILES
COS(=O)(=O)OC
InChI Key
VAYGXNSJCAHWJZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3
Names and Synonyms
- Dimethyl Sulfate Synonym
- Sulfuric acid, dimethyl ester Synonym
- Dimethyl sulfate Synonym
- Methyl sulfate Synonym
- Dimethyl sulphate Synonym
- NSC 56194 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.13 g/mol | CAS Common Chemistry |
| 126.13299999999998 g/mol | RDKit | |
| 126.133 g/mol | RDKit | |
| 126.126 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3322 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_sulfate | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VAYGXNSJCAHWJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -27 °C | CAS Common Chemistry |
| Name | Dimethyl sulfate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | -0.476 | RDKit |
| Molar Refractivity | 22.937799999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.99867967200001 g/mol | RDKit |
| Boiling Point | 187.5 °C @ 769 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 126.13 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
